1-ethyl-3-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea

C13H23N3S — CID 23375794

IUPAC1-ethyl-3-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
SMILESCCNC(=S)N/N=C1/C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C13H23N3S/c1-5-14-11(17)16-15-10-8-9-6-7-13(10,4)12(9,2)3/h9H,5-8H2,1-4H3,(H2,14,16,17)/b15-10-/t9-,13-/m1/s1
InChIKeyZFEIDDLGJVXVPG-JKFBXVLOSA-N
MW253.41 g/mol
LogP2.67
Rot. Bonds2

About 1-ethyl-3-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea

1-ethyl-3-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea (PubChem CID 23375794) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-ethyl-3-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
PubChem CID23375794
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name1-ethyl-3-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
SMILESCCNC(=S)N/N=C1/C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C13H23N3S/c1-5-14-11(17)16-15-10-8-9-6-7-13(10,4)12(9,2)3/h9H,5-8H2,1-4H3,(H2,14,16,17)/b15-10-/t9-,13-/m1/s1
InChIKeyZFEIDDLGJVXVPG-JKFBXVLOSA-N
XLogP2.67
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
The IUPAC name of 1-ethyl-3-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea (CID 23375794) is 1-ethyl-3-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea is CCNC(=S)N/N=C1/C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of 1-ethyl-3-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
The InChIKey is ZFEIDDLGJVXVPG-JKFBXVLOSA-N. The full InChI is InChI=1S/C13H23N3S/c1-5-14-11(17)16-15-10-8-9-6-7-13(10,4)12(9,2)3/h9H,5-8H2,1-4H3,(H2,14,16,17)/b15-10-/t9-,13-/m1/s1.
What are the key properties of 1-ethyl-3-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
1-ethyl-3-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea has a molecular weight of 253.41 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea is sourced from PubChem (CID 23375794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).